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Title: Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method
Authors: Heinemann, DirkFricke, BurkhardKolb, Dietmar
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1988
Citation: In: Physical review / A. - Melville, NY : AIP, 38.1988, S. 4994 - 5001
Abstract: We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.
URI: urn:nbn:de:hebis:34-2008091523812
ISSN: 0556-27911050-2947
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